Record Information |
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Version | 1.0 |
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Creation date | 2010-04-08 22:07:55 UTC |
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Update date | 2019-11-26 03:02:07 UTC |
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Primary ID | FDB008110 |
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Secondary Accession Numbers | |
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Chemical Information |
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FooDB Name | 3-Hydroxy-2-pentanone |
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Description | 3-Hydroxy-2-pentanone belongs to the class of organic compounds known as acyloins. These are organic compounds containing an alpha hydroxy ketone. Acyloins are formally derived from reductive coupling of carboxylic acyl groups. Thus, 3-hydroxy-2-pentanone is considered to be an oxygenated hydrocarbon. 3-Hydroxy-2-pentanone is a herbal and truffle tasting compound. 3-Hydroxy-2-pentanone is found, on average, in the highest concentration within beer. 3-Hydroxy-2-pentanone has also been detected, but not quantified in, asparagus (Asparagus officinalis). This could make 3-hydroxy-2-pentanone a potential biomarker for the consumption of these foods. Based on a literature review very few articles have been published on 3-Hydroxy-2-pentanone. |
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CAS Number | 3142-66-3 |
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Structure | |
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Synonyms | Synonym | Source |
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2-oxo-3-Pentanol | HMDB | Acetylethylcarbinol | HMDB, MeSH | FEMA 3550 | HMDB | 3-Hydroxy-2-pentanone | MeSH | 2-Oxo-3-pentanol | db_source |
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Predicted Properties | |
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Chemical Formula | C5H10O2 |
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IUPAC name | 3-hydroxypentan-2-one |
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InChI Identifier | InChI=1S/C5H10O2/c1-3-5(7)4(2)6/h5,7H,3H2,1-2H3 |
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InChI Key | HDKKRASBPHFULQ-UHFFFAOYSA-N |
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Isomeric SMILES | CCC(O)C(C)=O |
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Average Molecular Weight | 102.1317 |
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Monoisotopic Molecular Weight | 102.068079564 |
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Classification |
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Description | Belongs to the class of organic compounds known as acyloins. These are organic compounds containing an alpha hydroxy ketone. Acyloins are formally derived from reductive coupling of carboxylic acyl groups. |
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Kingdom | Organic compounds |
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Super Class | Organic oxygen compounds |
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Class | Organooxygen compounds |
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Sub Class | Carbonyl compounds |
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Direct Parent | Acyloins |
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Alternative Parents | |
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Substituents | - Acyloin
- Alpha-hydroxy ketone
- Secondary alcohol
- Ketone
- Organic oxide
- Hydrocarbon derivative
- Alcohol
- Aliphatic acyclic compound
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Molecular Framework | Aliphatic acyclic compounds |
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External Descriptors | |
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Ontology |
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Disposition | Route of exposure: Source: Biological location: |
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Role | Industrial application: Biological role: |
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Physico-Chemical Properties - Experimental |
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Physico-Chemical Properties - Experimental | Property | Value | Reference |
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Physical state | Not Available | |
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Physical Description | Not Available | |
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Mass Composition | C 58.80%; H 9.87%; O 31.33% | DFC |
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Melting Point | Not Available | |
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Boiling Point | Not Available | |
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Experimental Water Solubility | Not Available | |
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Experimental logP | Not Available | |
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Experimental pKa | Not Available | |
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Isoelectric point | Not Available | |
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Charge | Not Available | |
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Optical Rotation | Not Available | |
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Spectroscopic UV Data | Not Available | |
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Density | Not Available | |
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Refractive Index | Not Available | |
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Spectra |
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Spectra | |
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EI-MS/GC-MS | Type | Description | Splash Key | View |
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Predicted GC-MS | 3-Hydroxy-2-pentanone, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positive | splash10-0006-9000000000-08027296f0a19b418096 | Spectrum | Predicted GC-MS | 3-Hydroxy-2-pentanone, 1 TMS, Predicted GC-MS Spectrum - 70eV, Positive | splash10-006x-9300000000-9793ae3a0b4ddfd1a1bf | Spectrum | Predicted GC-MS | 3-Hydroxy-2-pentanone, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positive | Not Available | Spectrum |
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MS/MS | Type | Description | Splash Key | View |
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Predicted MS/MS | Predicted LC-MS/MS Spectrum - 10V, Positive | splash10-0udr-8900000000-fc4f2e76ee03f2fc544e | 2016-08-03 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 20V, Positive | splash10-0f79-9300000000-238db97e31076c69deff | 2016-08-03 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 40V, Positive | splash10-05mx-9000000000-855a711689fd0df6f943 | 2016-08-03 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 10V, Negative | splash10-0udi-2900000000-90004bd938f6ba2db603 | 2016-08-03 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 20V, Negative | splash10-0pb9-9300000000-bbce80bdc4443df17ffc | 2016-08-03 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 40V, Negative | splash10-0abc-9000000000-fbdf3bdb47ac16ffd5b0 | 2016-08-03 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 10V, Positive | splash10-0006-9000000000-54a3eb88039ed7669fac | 2021-09-23 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 20V, Positive | splash10-0006-9000000000-9d059a8148178f54694d | 2021-09-23 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 40V, Positive | splash10-0006-9000000000-3560c1d8216f72208cc8 | 2021-09-23 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 10V, Negative | splash10-0udi-0900000000-4c159e60dacc58e6ba98 | 2021-09-24 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 20V, Negative | splash10-0536-9000000000-cc8ee3e9af5120834aef | 2021-09-24 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 40V, Negative | splash10-0a4l-9000000000-c5ff37f832fb73100289 | 2021-09-24 | View Spectrum |
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NMR | Not Available |
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External Links |
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ChemSpider ID | Not Available |
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ChEMBL ID | Not Available |
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KEGG Compound ID | Not Available |
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Pubchem Compound ID | Not Available |
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Pubchem Substance ID | Not Available |
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ChEBI ID | Not Available |
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Phenol-Explorer ID | Not Available |
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DrugBank ID | Not Available |
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HMDB ID | Not Available |
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CRC / DFC (Dictionary of Food Compounds) ID | DCC57-Y:DCC57-Y |
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EAFUS ID | 1775 |
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Dr. Duke ID | Not Available |
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BIGG ID | Not Available |
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KNApSAcK ID | Not Available |
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HET ID | Not Available |
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Food Biomarker Ontology | Not Available |
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VMH ID | Not Available |
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Flavornet ID | 3142-66-3 |
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GoodScent ID | rw1036801 |
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SuperScent ID | Not Available |
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Wikipedia ID | Not Available |
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Phenol-Explorer Metabolite ID | Not Available |
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Duplicate IDS | Not Available |
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Old DFC IDS | Not Available |
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Associated Foods |
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Food | Content Range | Average | Reference |
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Food | | | Reference |
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Biological Effects and Interactions |
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Health Effects / Bioactivities | Not Available |
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Enzymes | Not Available |
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Pathways | Not Available |
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Metabolism | Not Available |
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Biosynthesis | Not Available |
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Organoleptic Properties |
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Flavours | Flavor | Citations |
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herb |
- Arn, H, Acree TE. “Flavornet: A database of aroma compounds based on odor potency in natural products”. Developments in Food Science 40 (1998): 27. doi:10.1016/S0167-4501(98)80029-0
| truffle |
- Arn, H, Acree TE. “Flavornet: A database of aroma compounds based on odor potency in natural products”. Developments in Food Science 40 (1998): 27. doi:10.1016/S0167-4501(98)80029-0
- The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
| herbal |
- The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
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Files |
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MSDS | Not Available |
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References |
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Synthesis Reference | Not Available |
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General Reference | Not Available |
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Content Reference | |
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